The making of ferromagnetic Fe doped ZnO nanoclusters

被引：46
作者：
Ganguli, Nirmal [1 ,2 ,3 ]
Dasgupta, Indra [1 ,2 ,3 ]
Sanyal, Biplab [4 ]
机构：
[1] Indian Inst Technol, Dept Phys, Bombay 400076, Maharashtra, India
[2] Indian Assoc Cultivat Sci, Dept Solid State Phys, Kolkata 700032, India
[3] Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, India
[4] Uppsala Univ, Dept Phys & Mat Sci, SE-75121 Uppsala, Sweden
来源：
APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 19期
基金：
瑞典研究理事会;
关键词：
ab initio calculations; antiferromagnetic materials; crystal defects; density functional theory; ferromagnetic materials; II-VI semiconductors; iron; magnetic semiconductors; nanostructured materials; semiconductor doping; zinc compounds;
D O I：
10.1063/1.3136904
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab initio density functional calculations. The results indicate that defects under suitable conditions can induce ferromagnetic interactions between the dopant Fe atoms whereas antiferromagnetic coupling dominates in a neutral defect-free cluster. The calculations also reveal an unusual ionic state of the dopant Fe atom residing at the surface of the cluster, a feature that is important to render the cluster ferromagnetic.
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页数：3
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共 16 条
  • [1] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [2] Zener model description of ferromagnetism in zinc-blende magnetic semiconductors
    Dietl, T
    Ohno, H
    Matsukura, F
    Cibert, J
    Ferrand, D
    [J]. SCIENCE, 2000, 287 (5455) : 1019 - 1022
  • [3] Theoretical study of the magnetism of Mn-doped ZnO with and without defects
    Iusan, D.
    Sanyal, B.
    Eriksson, O.
    [J]. PHYSICAL REVIEW B, 2006, 74 (23)
  • [4] Prospects for high temperature ferromagnetism in (Ga,Mn)As semiconductors -: art. no. 165204
    Jungwirth, T
    Wang, KY
    Masek, J
    Edmonds, KW
    König, J
    Sinova, J
    Polini, M
    Goncharuk, NA
    MacDonald, AH
    Sawicki, M
    Rushforth, AW
    Campion, RP
    Zhao, LX
    Foxon, CT
    Gallagher, BL
    [J]. PHYSICAL REVIEW B, 2005, 72 (16)
  • [5] Ferromagnetism in Fe-doped ZnO nanocrystals: Experiment and theory
    Karmakar, Debjani
    Mandal, S. K.
    Kadam, R. M.
    Paulose, P. L.
    Rajarajan, A. K.
    Nath, T. K.
    Das, A. K.
    Dasgupta, I.
    Das, G. P.
    [J]. PHYSICAL REVIEW B, 2007, 75 (14)
  • [6] KATAOKA T, ARXIVCONDMAT09041838
  • [7] Chemical manipulation of High-TC ferromagnetism in ZnO diluted magnetic semiconductors -: art. no. 147209
    Kittilstved, KR
    Norberg, NS
    Gamelin, DR
    [J]. PHYSICAL REVIEW LETTERS, 2005, 94 (14)
  • [8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    Kresse, G
    Furthmuller, J
    [J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
  • [9] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS
    KRESSE, G
    HAFNER, J
    [J]. PHYSICAL REVIEW B, 1993, 47 (01): : 558 - 561
  • [10] Structural, electronic, and magnetic properties of manganese-doped Zn12O12 clusters:: A first-principles study
    Liu, HT
    Wang, SY
    Zhou, G
    Wu, J
    Duan, WH
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (17)
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